tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C31H32BrN5O4 — CID 88573716

About tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 88573716) has the molecular formula C31H32BrN5O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 88573716
• Molecular Formula: C31H32BrN5O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3nc(Br)ccc3[nH]2)cc1)c1ccccc1
• InChI: InChI=1S/C31H32BrN5O4/c1-31(2,3)41-30(40)36-27(20-8-5-4-6-9-20)29(39)37-17-7-10-25(37)28(38)33-21-13-11-19(12-14-21)23-18-24-22(34-23)15-16-26(32)35-24/h4-6,8-9,11-16,18,25,27,34H,7,10,17H2,1-3H3,(H,33,38)(H,36,40)/t25-,27-/m0/s1
• InChIKey: FGSZHAWOAJVUSN-BDYUSTAISA-N
• XLogP: 6.19
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 88573716) is tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3nc(Br)ccc3[nH]2)cc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FGSZHAWOAJVUSN-BDYUSTAISA-N. The full InChI is InChI=1S/C31H32BrN5O4/c1-31(2,3)41-30(40)36-27(20-8-5-4-6-9-20)29(39)37-17-7-10-25(37)28(38)33-21-13-11-19(12-14-21)23-18-24-22(34-23)15-16-26(32)35-24/h4-6,8-9,11-16,18,25,27,34H,7,10,17H2,1-3H3,(H,33,38)(H,36,40)/t25-,27-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 618.53 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 88573716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).